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PUBCHEM-ZINC05358462

 MMsINC code: MMs03247791
Type: Neutral
Formula: C21H20N4O2
SMILES:   O(C)c1ccc(cc1)/C(=N\Nc1ccccc1)/N=Nc1ccc(OC)cc1
InChI:   InChI=1/C21H20N4O2/c1-26-19-12-8-16(9-13-19)21(24-22-17-6-4-3-5-7-17)25-23-18-10-14-20(27-2)15-11-18/h3-15,22H,1-2H3/b24-21-,25-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -5.32571  SlogP: 5.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133978  Sterimol/B1: 2.47145  Sterimol/B2: 2.53374  Sterimol/B3: 3.1575
  Sterimol/B4: 13.1742  Sterimol/L: 17.0493 
 
 Surface and Volume Properties
  Accessible surface: 665.619  Positive charged surface: 423.002  Negative charged surface: 242.617  Volume: 357
  Hydrophobic surface: 615.762  Hydrophilic surface: 49.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.